14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid

C25H31F3N4O4 — CID 155865862

IUPAC14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(C(=O)N2CCc3nc4n(c(=O)c3C2)C(CN(C)C)CCC4)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O2.C2HF3O2/c1-15-10-16(2)12-17(11-15)22(28)26-9-8-20-19(14-26)23(29)27-18(13-25(3)4)6-5-7-21(27)24-20;3-2(4,5)1(6)7/h10-12,18H,5-9,13-14H2,1-4H3;(H,6,7)
InChIKeyWAHUJISPURAXJK-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.13
Rot. Bonds3

About 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid

14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155865862) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid
PubChem CID155865862
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(C(=O)N2CCc3nc4n(c(=O)c3C2)C(CN(C)C)CCC4)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O2.C2HF3O2/c1-15-10-16(2)12-17(11-15)22(28)26-9-8-20-19(14-26)23(29)27-18(13-25(3)4)6-5-7-21(27)24-20;3-2(4,5)1(6)7/h10-12,18H,5-9,13-14H2,1-4H3;(H,6,7)
InChIKeyWAHUJISPURAXJK-UHFFFAOYSA-N
XLogP3.13
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid (CID 155865862) is 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(C(=O)N2CCc3nc4n(c(=O)c3C2)C(CN(C)C)CCC4)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WAHUJISPURAXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.C2HF3O2/c1-15-10-16(2)12-17(11-15)22(28)26-9-8-20-19(14-26)23(29)27-18(13-25(3)4)6-5-7-21(27)24-20;3-2(4,5)1(6)7/h10-12,18H,5-9,13-14H2,1-4H3;(H,6,7).
What are the key properties of 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid?
14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 508.54 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(dimethylamino)methyl]-5-(3,5-dimethylbenzoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9-dien-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).